1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride

C29H32ClN3 — CID 15154443

IUPAC1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
SMILESCCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2cc3ccccc3cc21.[Cl-]
InChIInChI=1S/C29H32N3.ClH/c1-6-31-25-19-21-13-8-9-14-22(21)20-26(25)32(7-2)28(31)18-12-17-27-29(3,4)23-15-10-11-16-24(23)30(27)5;/h8-20H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyCYDORKVKHYLZOG-UHFFFAOYSA-M
MW458.05 g/mol
LogP3.45
Rot. Bonds4

About 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride

1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride (PubChem CID 15154443) has the molecular formula C29H32ClN3 and a molecular weight of 458.05 g/mol. Its IUPAC name is 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
PubChem CID15154443
Molecular FormulaC29H32ClN3
Molecular Weight458.05 g/mol
Exact Mass457.23
IUPAC Name1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
SMILESCCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2cc3ccccc3cc21.[Cl-]
InChIInChI=1S/C29H32N3.ClH/c1-6-31-25-19-21-13-8-9-14-22(21)20-26(25)32(7-2)28(31)18-12-17-27-29(3,4)23-15-10-11-16-24(23)30(27)5;/h8-20H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyCYDORKVKHYLZOG-UHFFFAOYSA-M
XLogP3.45
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
The IUPAC name of 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride (CID 15154443) is 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
The canonical SMILES for 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride is CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2cc3ccccc3cc21.[Cl-].
What is the InChIKey of 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
The InChIKey is CYDORKVKHYLZOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N3.ClH/c1-6-31-25-19-21-13-8-9-14-22(21)20-26(25)32(7-2)28(31)18-12-17-27-29(3,4)23-15-10-11-16-24(23)30(27)5;/h8-20H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride has a molecular weight of 458.05 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride is sourced from PubChem (CID 15154443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).